4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C17H16ClN3OS — CID 974724

IUPAC4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClN3OS/c1-22-15-8-7-13(9-14(15)18)10-16-19-20-17(23)21(16)11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeySHUUKNDUFKFACI-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.24
Rot. Bonds5

About 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 974724) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID974724
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H16ClN3OS/c1-22-15-8-7-13(9-14(15)18)10-16-19-20-17(23)21(16)11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeySHUUKNDUFKFACI-UHFFFAOYSA-N
XLogP4.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 974724) is 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is SHUUKNDUFKFACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-22-15-8-7-13(9-14(15)18)10-16-19-20-17(23)21(16)11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 345.86 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 974724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).